N-[3-(2,3-dihydro-1H-triazol-4-yl)propyl]-4-ethoxy-3-fluoro-2-(4-fluorophenyl)quinoline-7-carboxamide

C23H23F2N5O2 — CID 122431394

IUPACN-[3-(2,3-dihydro-1H-triazol-4-yl)propyl]-4-ethoxy-3-fluoro-2-(4-fluorophenyl)quinoline-7-carboxamide
SMILESCCOc1c(F)c(-c2ccc(F)cc2)nc2cc(C(=O)NCCCC3=CNNN3)ccc12
InChIInChI=1S/C23H23F2N5O2/c1-2-32-22-18-10-7-15(23(31)26-11-3-4-17-13-27-30-29-17)12-19(18)28-21(20(22)25)14-5-8-16(24)9-6-14/h5-10,12-13,27,29-30H,2-4,11H2,1H3,(H,26,31)
InChIKeyNBANWYFXJJBTPD-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.54
Rot. Bonds8

About N-[3-(2,3-dihydro-1H-triazol-4-yl)propyl]-4-ethoxy-3-fluoro-2-(4-fluorophenyl)quinoline-7-carboxamide

N-[3-(2,3-dihydro-1H-triazol-4-yl)propyl]-4-ethoxy-3-fluoro-2-(4-fluorophenyl)quinoline-7-carboxamide (PubChem CID 122431394) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-1H-triazol-4-yl)propyl]-4-ethoxy-3-fluoro-2-(4-fluorophenyl)quinoline-7-carboxamide.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-1H-triazol-4-yl)propyl]-4-ethoxy-3-fluoro-2-(4-fluorophenyl)quinoline-7-carboxamide
PubChem CID122431394
Molecular FormulaC23H23F2N5O2
Molecular Weight439.47 g/mol
Exact Mass439.18
IUPAC NameN-[3-(2,3-dihydro-1H-triazol-4-yl)propyl]-4-ethoxy-3-fluoro-2-(4-fluorophenyl)quinoline-7-carboxamide
SMILESCCOc1c(F)c(-c2ccc(F)cc2)nc2cc(C(=O)NCCCC3=CNNN3)ccc12
InChIInChI=1S/C23H23F2N5O2/c1-2-32-22-18-10-7-15(23(31)26-11-3-4-17-13-27-30-29-17)12-19(18)28-21(20(22)25)14-5-8-16(24)9-6-14/h5-10,12-13,27,29-30H,2-4,11H2,1H3,(H,26,31)
InChIKeyNBANWYFXJJBTPD-UHFFFAOYSA-N
XLogP3.54
TPSA87.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-3-fluoro-2-(4-fluorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
CID 122431367
3-(3-fluoro-2-methoxy-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463759
4-ethoxy-2-(4-fluorophenyl)-N-[(3Z)-3-hydrazinylidene-4-iminopentyl]quinoline-7-carboxamide
CID 145126632
4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-[3-(1H-pyrazol-5-yl)propyl]quinoline-7-carboxamide
CID 122431466
4-ethoxy-2-(6-methoxy-3-pyridinyl)-N-[3-(2H-triazol-4-yl)propyl]quinoline-7-carboxamide
CID 122431858
2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(2,4,5-trifluorophenyl)quinoxaline-6-carboxamide
CID 118463473
4-ethoxy-2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
CID 134164673
2-chloro-3-(4-fluorophenyl)-N-[2-(3-methylimidazol-4-yl)ethyl]quinoxaline-6-carboxamide
CID 118454012
3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-(1H-pyrazol-4-ylmethoxy)quinoxaline-6-carboxamide
CID 118463744
2-cyclobutyloxy-3-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 123784850
2-(4-fluorophenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463972
2-(4-fluorophenyl)-4-(2-methyl-4-pyridinyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinazoline-7-carboxamide
CID 122431689

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydro-1H-triazol-4-yl)propyl]-4-ethoxy-3-fluoro-2-(4-fluorophenyl)quinoline-7-carboxamide?
The IUPAC name of N-[3-(2,3-dihydro-1H-triazol-4-yl)propyl]-4-ethoxy-3-fluoro-2-(4-fluorophenyl)quinoline-7-carboxamide (CID 122431394) is N-[3-(2,3-dihydro-1H-triazol-4-yl)propyl]-4-ethoxy-3-fluoro-2-(4-fluorophenyl)quinoline-7-carboxamide.
What is the SMILES notation for N-[3-(2,3-dihydro-1H-triazol-4-yl)propyl]-4-ethoxy-3-fluoro-2-(4-fluorophenyl)quinoline-7-carboxamide?
The canonical SMILES for N-[3-(2,3-dihydro-1H-triazol-4-yl)propyl]-4-ethoxy-3-fluoro-2-(4-fluorophenyl)quinoline-7-carboxamide is CCOc1c(F)c(-c2ccc(F)cc2)nc2cc(C(=O)NCCCC3=CNNN3)ccc12.
What is the InChIKey of N-[3-(2,3-dihydro-1H-triazol-4-yl)propyl]-4-ethoxy-3-fluoro-2-(4-fluorophenyl)quinoline-7-carboxamide?
The InChIKey is NBANWYFXJJBTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c1-2-32-22-18-10-7-15(23(31)26-11-3-4-17-13-27-30-29-17)12-19(18)28-21(20(22)25)14-5-8-16(24)9-6-14/h5-10,12-13,27,29-30H,2-4,11H2,1H3,(H,26,31).
What are the key properties of N-[3-(2,3-dihydro-1H-triazol-4-yl)propyl]-4-ethoxy-3-fluoro-2-(4-fluorophenyl)quinoline-7-carboxamide?
N-[3-(2,3-dihydro-1H-triazol-4-yl)propyl]-4-ethoxy-3-fluoro-2-(4-fluorophenyl)quinoline-7-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 3.54, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydro-1H-triazol-4-yl)propyl]-4-ethoxy-3-fluoro-2-(4-fluorophenyl)quinoline-7-carboxamide is sourced from PubChem (CID 122431394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).